MMsINC Database Search


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MMsINC code: MMs01259892

Type: Neutral
Formula: C₁₅H₁₇NO₂S₂

SMILES:

S(C)c1cc(NS(=O)(=O)c2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C15H17NO2S2/c1-11-7-8-15(9-12(11)2)20(17,18)16-13-5-4-6-14(10-13)19-3/h4-10,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3571 kcal/mol

Physical Properties
Molecular Weight: 307.438 g/mol	logS: -5.01596	SlogP: 3.82614	Reactive groups: 0

Topological Properties
Globularity: 0.191949	Sterimol/B1: 2.36138	Sterimol/B2: 3.47841	Sterimol/B3: 4.78451
Sterimol/B4: 7.83643	Sterimol/L: 13.5373

Surface and Volume Properties
Accessible surface: 526.472	Positive charged surface: 270.911	Negative charged surface: 255.562	Volume: 281.625
Hydrophobic surface: 404.323	Hydrophilic surface: 122.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.